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AgHgSCl

Alexandria ALEX

Alex-ID: agm011004563 · Space group: Pbam (#55)

Basic Information

Formula
AgHgSCl
Alex-ID
agm011004563
Elements
4
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
414.67
ų
Cell a
4.5226
Å
Cell b
6.9495
Å
Cell c
13.1938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHgSCl
Ag
4.00 · 25.0%
Hg
4.00 · 25.0%
S
4.00 · 25.0%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6402
eV/atom
Corrected total energy
-44.6169
eV
Raw total energy
-41.9631
eV

Electronic Structure

Indirect band gap
1.1100
eV
Direct band gap
1.1100
eV
DOS at Fermi level
-0.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_6_spg62

Decomposition

AgHgSCl

Computed at

2024-11-13 20:18:41.728613

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011004563).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011004563
data_agm011004563
_cell_length_a     4.52259
_cell_length_b     6.94947
_cell_length_c     13.19378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.67473
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ag1 Ag 0.00000 0.28797 0.95511 1.00000
  Ag2 Ag 0.00000 0.71203 0.04489 1.00000
  Ag3 Ag 0.00000 0.78797 0.54489 1.00000
  Ag4 Ag 0.00000 0.21203 0.45511 1.00000
  Hg1 Hg 0.50000 0.11105 0.74209 1.00000
  Hg2 Hg 0.50000 0.88895 0.25791 1.00000
  Hg3 Hg 0.50000 0.61105 0.75791 1.00000
  Hg4 Hg 0.50000 0.38895 0.24209 1.00000
  S1 S 0.50000 0.34736 0.87681 1.00000
  S2 S 0.50000 0.65264 0.12319 1.00000
  S3 S 0.50000 0.84736 0.62319 1.00000
  S4 S 0.50000 0.15264 0.37681 1.00000
  Cl1 Cl 0.00000 0.34953 0.63324 1.00000
  Cl2 Cl 0.00000 0.65047 0.36676 1.00000
  Cl3 Cl 0.00000 0.84953 0.86676 1.00000
  Cl4 Cl 0.00000 0.15047 0.13324 1.00000
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